4-[(2-methyl-1,3-oxazol-4-yl)methyl]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 714501
• Molecular Formular: C19H20N2O3S
• Molecular Mass: 356.4387
• Monoisotopic Mass: 356.11946351
• SMILES: c12c(c(cc(c3sc(cc3)C)c1)O)OCCN(C2)Cc1nc(oc1)C
• Canonical SMILES: Cc1occ(n1)CN1CCOc2c(C1)cc(cc2O)c1ccc(s1)C
• InChI: InChI=1S/C19H20N2O3S/c1-12-3-4-18(25-12)14-7-15-9-21(10-16-11-24-13(2)20-16)5-6-23-19(15)17(22)8-14/h3-4,7-8,11,22H,5-6,9-10H2,1-2H3
• InChIKey: UIUZHAQYQMVVRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-methyl-1,3-oxazol-4-yl)methyl]-7-(5-methylthiophen-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 4-[(2-methyl-1,3-oxazol-4-yl)methyl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 4-[(2-methyl-1,3-oxazol-4-yl)methyl]-7-(5-methyl-2-thienyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.52255
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9130328
• LogD (pH = 7.4): 3.2141008
• Log P: 3.2230165
• Molar Refractivity: 97.3987 cm^3
• Polarizability: 38.461613 Å^3
• Polar Surface Area: 58.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.09
• LOG S: -2.58
• Polar Surface Area: 58.73 Å^2
• Rotatable Bonds: 3